#------------------------------------------------------------------------------
#$Date: 2023-02-20 11:50:52 +0200 (Mon, 20 Feb 2023) $
#$Revision: 280985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712274.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712274
loop_
_publ_author_name
'Feng, Haosheng'
'Luo, Shao-Xiong Lennon'
'Croy, Robert G.'
'Essigmann, John M.'
'Swager, Timothy M.'
_publ_section_title
;
 Interaction of N-nitrosamines with binuclear copper complexes for
 luminescent detection.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt03848j
_journal_year                    2023
_chemical_formula_sum            'C73 H71 Cu2 F12 N4 O2 P5'
_chemical_formula_weight         1546.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-09 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.6928(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.7829(8)
_cell_length_b                   14.8540(5)
_cell_length_c                   19.2868(6)
_cell_measurement_reflns_used    9500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      3.49
_cell_volume                     6952.6(4)
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Photon3 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            258032
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.436
_diffrn_reflns_theta_min         1.820
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    2.544
_exptl_absorpt_correction_T_max  0.3553
_exptl_absorpt_correction_T_min  0.1978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             3176
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/Diethyl Ether'
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         12764
_refine_ls_number_restraints     3429
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0823P)²+27.6755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11654
_reflns_number_total             12764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03848j2.cif
_cod_data_source_block           P22019
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712274
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.461
_shelx_estimated_absorpt_t_max   0.873
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.71188(3) 0.52044(5) 0.31889(4) 0.0416(2) Uani 1 1 d . . . . .
Cu2 Cu 0.80545(3) 0.62095(5) 0.32066(4) 0.0429(2) Uani 1 1 d . U . . .
N4 N 0.6440(2) 0.4383(4) 0.2975(3) 0.0636(13) Uani 1 1 d . U . . .
C91 C 0.6063(4) 0.4071(7) 0.2631(4) 0.091(2) Uani 1 1 d . U . . .
C92 C 0.5608(5) 0.3512(9) 0.2248(5) 0.125(4) Uani 1 1 d . U . . .
H92A H 0.572076 0.322367 0.184309 0.187 Uiso 1 1 calc R U . . .
H92B H 0.528464 0.389220 0.207914 0.187 Uiso 1 1 calc R U . . .
H92C H 0.551539 0.304913 0.256655 0.187 Uiso 1 1 calc R U . . .
P1 P 0.70182(5) 0.57587(9) 0.20419(6) 0.0416(3) Uani 1 1 d . U . . .
C1 C 0.7648(2) 0.5852(4) 0.1696(3) 0.0435(11) Uani 1 1 d . U . . .
C2 C 0.7675(2) 0.5696(4) 0.0998(3) 0.0465(11) Uani 1 1 d . U . . .
H2 H 0.735517 0.550528 0.067142 0.056 Uiso 1 1 calc R U . . .
C3 C 0.8177(2) 0.5819(4) 0.0767(3) 0.0506(12) Uani 1 1 d . U . . .
C4 C 0.8232(3) 0.5691(4) 0.0060(3) 0.0565(14) Uani 1 1 d . U . . .
H4 H 0.792937 0.546707 -0.027947 0.068 Uiso 1 1 calc R U . . .
C5 C 0.8713(3) 0.5885(6) -0.0138(3) 0.0710(18) Uani 1 1 d . U . . .
H5 H 0.874166 0.581354 -0.061870 0.085 Uiso 1 1 calc R U . . .
C6 C 0.9165(3) 0.6190(6) 0.0357(4) 0.078(2) Uani 1 1 d . U . . .
H6 H 0.950126 0.630822 0.020941 0.093 Uiso 1 1 calc R U . . .
C7 C 0.9135(3) 0.6323(6) 0.1058(4) 0.076(2) Uani 1 1 d . U . . .
H7 H 0.944315 0.654269 0.139135 0.091 Uiso 1 1 calc R U . . .
C8 C 0.8632(2) 0.6121(5) 0.1263(3) 0.0572(14) Uani 1 1 d . U . . .
C9 C 0.8574(2) 0.6243(5) 0.1984(3) 0.0561(14) Uani 1 1 d . U . . .
H9 H 0.888658 0.642955 0.232418 0.067 Uiso 1 1 calc R U . . .
N1 N 0.81034(18) 0.6106(3) 0.2193(2) 0.0474(10) Uani 1 1 d . U . . .
C11 C 0.6734(2) 0.6893(4) 0.1950(3) 0.0449(11) Uani 1 1 d . U . . .
C12 C 0.6212(2) 0.7008(4) 0.2098(3) 0.0500(12) Uani 1 1 d . U . . .
H12 H 0.600980 0.649723 0.219843 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5982(3) 0.7860(4) 0.2100(3) 0.0560(13) Uani 1 1 d . U . . .
H13 H 0.562815 0.793345 0.221019 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6273(3) 0.8604(4) 0.1940(3) 0.0573(13) Uani 1 1 d . U . . .
H14 H 0.611873 0.918906 0.194645 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6780(2) 0.8499(4) 0.1772(3) 0.0517(12) Uani 1 1 d . U . . .
H15 H 0.696863 0.900842 0.164102 0.062 Uiso 1 1 calc R U . . .
C16 C 0.7023(2) 0.7646(4) 0.1792(3) 0.0473(11) Uani 1 1 d . U . . .
H16 H 0.738316 0.758076 0.169808 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6565(2) 0.5136(4) 0.1335(3) 0.0481(11) Uani 1 1 d . U . . .
C22 C 0.6205(3) 0.5547(5) 0.0791(3) 0.0652(16) Uani 1 1 d . U . . .
H22 H 0.617604 0.618434 0.077424 0.078 Uiso 1 1 calc R U . . .
C23 C 0.5882(3) 0.5027(6) 0.0262(4) 0.081(2) Uani 1 1 d . U . . .
H23 H 0.563446 0.531556 -0.011271 0.097 Uiso 1 1 calc R U . . .
C24 C 0.5914(3) 0.4123(6) 0.0274(4) 0.0773(18) Uani 1 1 d . U . . .
H24 H 0.567798 0.377925 -0.007719 0.093 Uiso 1 1 calc R U . . .
C25 C 0.6281(4) 0.3704(6) 0.0783(4) 0.082(2) Uani 1 1 d . U . . .
H25 H 0.631645 0.306748 0.077900 0.098 Uiso 1 1 calc R U . . .
C26 C 0.6611(3) 0.4219(5) 0.1320(4) 0.0694(17) Uani 1 1 d . U . . .
H26 H 0.686971 0.392342 0.167785 0.083 Uiso 1 1 calc R U . . .
P2 P 0.70511(5) 0.62911(9) 0.40231(6) 0.0414(3) Uani 1 1 d . U . . .
C31 C 0.7256(2) 0.7400(4) 0.3751(2) 0.0416(10) Uani 1 1 d . U . . .
C32 C 0.6979(2) 0.8178(4) 0.3795(3) 0.0452(11) Uani 1 1 d . U . . .
H32 H 0.665488 0.817312 0.398703 0.054 Uiso 1 1 calc R U . . .
C33 C 0.7170(2) 0.9001(4) 0.3554(3) 0.0465(11) Uani 1 1 d . U . . .
C34 C 0.6896(3) 0.9830(4) 0.3567(3) 0.0556(13) Uani 1 1 d . U . . .
H34 H 0.656726 0.985967 0.374782 0.067 Uiso 1 1 calc R U . . .
C35 C 0.7104(3) 1.0596(4) 0.3320(3) 0.0652(15) Uani 1 1 d . U . . .
H35 H 0.691644 1.115285 0.332861 0.078 Uiso 1 1 calc R U . . .
C36 C 0.7592(3) 1.0561(4) 0.3055(3) 0.0663(16) Uani 1 1 d . U . . .
H36 H 0.773035 1.109576 0.288466 0.080 Uiso 1 1 calc R U . . .
C37 C 0.7869(3) 0.9772(4) 0.3038(3) 0.0598(14) Uani 1 1 d . U . . .
H37 H 0.819944 0.975904 0.285935 0.072 Uiso 1 1 calc R U . . .
C38 C 0.7662(2) 0.8965(4) 0.3289(3) 0.0484(11) Uani 1 1 d . U . . .
C39 C 0.7915(2) 0.8132(4) 0.3253(3) 0.0461(11) Uani 1 1 d . U . . .
H39 H 0.824146 0.811432 0.306595 0.055 Uiso 1 1 calc R U . . .
N2 N 0.77267(17) 0.7362(3) 0.3464(2) 0.0416(9) Uani 1 1 d . U . . .
C41 C 0.7508(2) 0.6121(4) 0.4889(3) 0.0438(11) Uani 1 1 d . U . . .
C42 C 0.7925(2) 0.6713(4) 0.5192(3) 0.0498(12) Uani 1 1 d . U . . .
H42 H 0.797645 0.725791 0.495632 0.060 Uiso 1 1 calc R U . . .
C43 C 0.8265(2) 0.6512(5) 0.5839(3) 0.0553(13) Uani 1 1 d . U . . .
H43 H 0.854720 0.692039 0.604514 0.066 Uiso 1 1 calc R U . . .
C44 C 0.8194(2) 0.5722(5) 0.6182(3) 0.0574(14) Uani 1 1 d . U . . .
H44 H 0.843154 0.558132 0.662036 0.069 Uiso 1 1 calc R U . . .
C45 C 0.7781(3) 0.5137(5) 0.5891(3) 0.0601(14) Uani 1 1 d . U . . .
H45 H 0.772732 0.459790 0.613378 0.072 Uiso 1 1 calc R U . . .
C46 C 0.7441(3) 0.5332(4) 0.5246(3) 0.0556(13) Uani 1 1 d . U . . .
H46 H 0.715954 0.492001 0.504476 0.067 Uiso 1 1 calc R U . . .
C51 C 0.6387(2) 0.6518(4) 0.4261(3) 0.0458(11) Uani 1 1 d . U . . .
C52 C 0.6345(2) 0.6880(4) 0.4904(3) 0.0527(13) Uani 1 1 d . U . . .
H52 H 0.666877 0.698988 0.525102 0.063 Uiso 1 1 calc R U . . .
C53 C 0.5832(2) 0.7086(5) 0.5051(3) 0.0608(15) Uani 1 1 d . U . . .
H53 H 0.580577 0.732456 0.549937 0.073 Uiso 1 1 calc R U . . .
C54 C 0.5355(2) 0.6939(5) 0.4533(3) 0.0651(16) Uani 1 1 d . U . . .
H54 H 0.500452 0.710019 0.462214 0.078 Uiso 1 1 calc R U . . .
C55 C 0.5398(2) 0.6567(5) 0.3905(3) 0.0654(17) Uani 1 1 d . U . . .
H55 H 0.507375 0.644909 0.356039 0.079 Uiso 1 1 calc R U . . .
C56 C 0.5908(2) 0.6354(5) 0.3758(3) 0.0571(14) Uani 1 1 d . U . . .
H56 H 0.593139 0.609583 0.331403 0.068 Uiso 1 1 calc R U . . .
P3 P 0.78348(5) 0.42187(9) 0.35743(7) 0.0424(3) Uani 1 1 d . U . . .
C61 C 0.8435(2) 0.4708(4) 0.4172(3) 0.0444(11) Uani 1 1 d . U . . .
C62 C 0.8729(2) 0.4310(4) 0.4773(3) 0.0488(12) Uani 1 1 d . U . . .
H62 H 0.864250 0.371281 0.488801 0.059 Uiso 1 1 calc R U . . .
C63 C 0.9161(2) 0.4781(4) 0.5225(3) 0.0501(12) Uani 1 1 d . U . . .
C64 C 0.9462(3) 0.4411(5) 0.5864(3) 0.0633(15) Uani 1 1 d . U . . .
H64 H 0.939614 0.381304 0.600048 0.076 Uiso 1 1 calc R U . . .
C65 C 0.9856(3) 0.4948(6) 0.6285(3) 0.0678(16) Uani 1 1 d . U . . .
H65 H 1.005407 0.471228 0.672070 0.081 Uiso 1 1 calc R U . . .
C66 C 0.9971(3) 0.5817(6) 0.6092(3) 0.0685(16) Uani 1 1 d . U . . .
H66 H 1.023898 0.616893 0.639694 0.082 Uiso 1 1 calc R U . . .
C67 C 0.9698(2) 0.6166(5) 0.5462(3) 0.0597(14) Uani 1 1 d . U . . .
H67 H 0.978613 0.675228 0.532369 0.072 Uiso 1 1 calc R U . . .
C68 C 0.9284(2) 0.5657(4) 0.5015(3) 0.0496(12) Uani 1 1 d . U . . .
C69 C 0.8968(2) 0.6001(4) 0.4392(3) 0.0480(12) Uani 1 1 d . U . . .
H69 H 0.905531 0.658695 0.425068 0.058 Uiso 1 1 calc R U . . .
N3 N 0.85548(17) 0.5573(3) 0.3981(2) 0.0456(9) Uani 1 1 d . U . . .
C71 C 0.8113(2) 0.3744(4) 0.2841(3) 0.0457(11) Uani 1 1 d . U . . .
C72 C 0.8592(2) 0.4059(4) 0.2658(3) 0.0513(13) Uani 1 1 d . U . . .
H72 H 0.881340 0.449096 0.294959 0.062 Uiso 1 1 calc R U . . .
C73 C 0.8750(2) 0.3746(5) 0.2055(3) 0.0596(14) Uani 1 1 d . U . . .
H73 H 0.907823 0.396673 0.193351 0.072 Uiso 1 1 calc R U . . .
C74 C 0.8431(3) 0.3111(5) 0.1622(3) 0.0699(17) Uani 1 1 d . U . . .
H74 H 0.853669 0.290212 0.120271 0.084 Uiso 1 1 calc R U . . .
C75 C 0.7959(3) 0.2790(6) 0.1814(4) 0.0717(18) Uani 1 1 d . U . . .
H75 H 0.774393 0.234506 0.152974 0.086 Uiso 1 1 calc R U . . .
C76 C 0.7793(2) 0.3104(5) 0.2413(3) 0.0581(14) Uani 1 1 d . U . . .
H76 H 0.746271 0.288576 0.253182 0.070 Uiso 1 1 calc R U . . .
C81 C 0.7674(2) 0.3230(4) 0.4055(3) 0.0491(12) Uani 1 1 d . U . . .
C82 C 0.7187(3) 0.3222(4) 0.4305(3) 0.0572(14) Uani 1 1 d . U . . .
H82 H 0.693650 0.370964 0.419248 0.069 Uiso 1 1 calc R U . . .
C83 C 0.7058(3) 0.2517(5) 0.4716(3) 0.0671(16) Uani 1 1 d . U . . .
H83 H 0.672351 0.252391 0.488587 0.081 Uiso 1 1 calc R U . . .
C84 C 0.7415(3) 0.1817(5) 0.4873(3) 0.0712(17) Uani 1 1 d . U . . .
H84 H 0.733300 0.133872 0.516286 0.085 Uiso 1 1 calc R U . . .
C85 C 0.7902(3) 0.1793(5) 0.4613(4) 0.0703(16) Uani 1 1 d . U . . .
H85 H 0.814847 0.130000 0.472237 0.084 Uiso 1 1 calc R U . . .
C86 C 0.8023(3) 0.2496(4) 0.4193(3) 0.0589(14) Uani 1 1 d . U . . .
H86 H 0.834661 0.247227 0.400066 0.071 Uiso 1 1 calc R U . . .
P4 P 0.9562(3) 0.8274(5) 0.3036(3) 0.0585(14) Uani 0.661(18) 1 d D U P A 1
F1 F 0.9933(4) 0.9063(6) 0.2826(5) 0.075(2) Uani 0.661(18) 1 d D U P A 1
F2 F 0.9182(3) 0.7504(6) 0.3249(4) 0.076(2) Uani 0.661(18) 1 d D U P A 1
F3 F 0.9024(3) 0.8825(9) 0.2695(6) 0.113(4) Uani 0.661(18) 1 d D U P A 1
F4 F 0.9552(5) 0.7814(7) 0.2296(4) 0.112(4) Uani 0.661(18) 1 d D U P A 1
F5 F 1.0099(3) 0.7741(7) 0.3376(5) 0.083(3) Uani 0.661(18) 1 d D U P A 1
F6 F 0.9551(5) 0.8774(6) 0.3761(4) 0.088(3) Uani 0.661(18) 1 d D U P A 1
P4A P 0.9633(6) 0.8149(11) 0.3156(9) 0.071(3) Uani 0.339(18) 1 d . U P A 2
F1A F 0.9864(9) 0.9059(11) 0.2938(13) 0.101(6) Uani 0.339(18) 1 d D U P A 2
F2A F 0.9375(9) 0.7199(13) 0.3318(10) 0.121(6) Uani 0.339(18) 1 d D U P A 2
F3A F 0.9064(5) 0.8307(15) 0.2566(8) 0.090(5) Uani 0.339(18) 1 d D U P A 2
F4A F 0.9858(9) 0.7646(13) 0.2520(10) 0.117(5) Uani 0.339(18) 1 d D U P A 2
F5A F 1.0174(6) 0.7926(15) 0.3668(11) 0.098(6) Uani 0.339(18) 1 d D U P A 2
F6A F 0.9373(8) 0.8602(16) 0.3722(9) 0.116(6) Uani 0.339(18) 1 d D U P A 2
P5 P 0.46621(9) 0.5790(2) 0.18869(12) 0.0857(9) Uani 0.863(6) 1 d D U P B 1
F7 F 0.4968(2) 0.5895(7) 0.1253(3) 0.158(3) Uani 0.863(6) 1 d D U P B 1
F8 F 0.4336(3) 0.5698(5) 0.2512(3) 0.110(2) Uani 0.863(6) 1 d D U P B 1
F9 F 0.5198(2) 0.5380(5) 0.2377(4) 0.134(3) Uani 0.863(6) 1 d D U P B 1
F10 F 0.4876(3) 0.6743(4) 0.2173(3) 0.111(2) Uani 0.863(6) 1 d D U P B 1
F11 F 0.41180(18) 0.6194(4) 0.1410(3) 0.0941(17) Uani 0.863(6) 1 d D U P B 1
F12 F 0.4472(3) 0.4806(4) 0.1622(4) 0.152(3) Uani 0.863(6) 1 d D U P B 1
P5A P 0.4513(12) 0.660(2) 0.1798(14) 0.129(6) Uani 0.137(6) 1 d . U P B 2
F7A F 0.4868(14) 0.669(3) 0.1361(16) 0.133(8) Uani 0.137(6) 1 d D U P B 2
F8A F 0.4637(15) 0.542(2) 0.2587(14) 0.115(9) Uani 0.137(6) 1 d D U P B 2
F9A F 0.5335(11) 0.559(3) 0.2020(19) 0.128(9) Uani 0.137(6) 1 d D U P B 2
F10A F 0.5031(16) 0.677(2) 0.2544(17) 0.158(13) Uani 0.137(6) 1 d D U P B 2
F11A F 0.4174(12) 0.653(3) 0.194(2) 0.138(8) Uani 0.137(6) 1 d D U P B 2
F12A F 0.4479(14) 0.534(2) 0.1404(15) 0.120(8) Uani 0.137(6) 1 d D U P B 2
C2S C 0.3528(5) 0.6169(7) 0.3597(4) 0.083(3) Uani 0.895(8) 1 d D U P C 1
H2S1 H 0.343397 0.576627 0.318846 0.124 Uiso 0.895(8) 1 calc R U P C 1
H2S2 H 0.319032 0.635678 0.374764 0.124 Uiso 0.895(8) 1 calc R U P C 1
H2S3 H 0.371905 0.670109 0.346634 0.124 Uiso 0.895(8) 1 calc R U P C 1
C1S C 0.3883(4) 0.5703(6) 0.4173(4) 0.073(2) Uani 0.895(8) 1 d D U P C 1
H1S1 H 0.369317 0.516075 0.430180 0.087 Uiso 0.895(8) 1 calc R U P C 1
H1S2 H 0.422285 0.550568 0.402000 0.087 Uiso 0.895(8) 1 calc R U P C 1
O1S O 0.4022(2) 0.6269(4) 0.4762(2) 0.0673(15) Uani 0.895(8) 1 d D U P C 1
C3S C 0.4355(4) 0.5874(6) 0.5348(4) 0.088(3) Uani 0.895(8) 1 d D U P C 1
H3S1 H 0.468718 0.562509 0.520516 0.105 Uiso 0.895(8) 1 calc R U P C 1
H3S2 H 0.415342 0.536672 0.550950 0.105 Uiso 0.895(8) 1 calc R U P C 1
C4S C 0.4528(4) 0.6493(8) 0.5934(4) 0.102(3) Uani 0.895(8) 1 d D U P C 1
H4S1 H 0.476078 0.617346 0.632923 0.152 Uiso 0.895(8) 1 calc R U P C 1
H4S2 H 0.473621 0.699014 0.578253 0.152 Uiso 0.895(8) 1 calc R U P C 1
H4S3 H 0.420196 0.673153 0.608715 0.152 Uiso 0.895(8) 1 calc R U P C 1
C2T C 0.373(5) 0.620(6) 0.378(3) 0.083(3) Uani 0.105(8) 1 d D U P C 2
H2T1 H 0.381124 0.612840 0.330877 0.124 Uiso 0.105(8) 1 calc R U P C 2
H2T2 H 0.333446 0.619179 0.375575 0.124 Uiso 0.105(8) 1 calc R U P C 2
H2T3 H 0.388287 0.678019 0.398193 0.124 Uiso 0.105(8) 1 calc R U P C 2
C1T C 0.399(3) 0.548(6) 0.423(2) 0.078(6) Uani 0.105(8) 1 d D U P C 2
H1T1 H 0.384181 0.489855 0.402246 0.093 Uiso 0.105(8) 1 calc R U P C 2
H1T2 H 0.438958 0.548626 0.424837 0.093 Uiso 0.105(8) 1 calc R U P C 2
O1T O 0.3902(19) 0.552(4) 0.492(2) 0.088(5) Uani 0.105(8) 1 d D U P C 2
C3T C 0.435(2) 0.551(7) 0.547(2) 0.089(6) Uani 0.105(8) 1 d D U P C 2
H3T1 H 0.463487 0.593357 0.535343 0.107 Uiso 0.105(8) 1 calc R U P C 2
H3T2 H 0.451674 0.490161 0.550384 0.107 Uiso 0.105(8) 1 calc R U P C 2
C4T C 0.424(3) 0.576(7) 0.615(2) 0.098(11) Uani 0.105(8) 1 d D U P C 2
H4T1 H 0.457538 0.573711 0.650766 0.146 Uiso 0.105(8) 1 calc R U P C 2
H4T2 H 0.408447 0.637137 0.611846 0.146 Uiso 0.105(8) 1 calc R U P C 2
H4T3 H 0.396618 0.533798 0.626907 0.146 Uiso 0.105(8) 1 calc R U P C 2
C6S C 0.9314(11) 1.1488(19) 0.5072(9) 0.113(7) Uani 0.585(13) 1 d D U P D 1
H6S1 H 0.922146 1.100081 0.537031 0.169 Uiso 0.585(13) 1 calc R U P D 1
H6S2 H 0.967337 1.174224 0.529028 0.169 Uiso 0.585(13) 1 calc R U P D 1
H6S3 H 0.903208 1.195909 0.502600 0.169 Uiso 0.585(13) 1 calc R U P D 1
C5S C 0.9336(8) 1.1139(13) 0.4382(9) 0.094(4) Uani 0.585(13) 1 d D U P D 1
H5S1 H 0.961565 1.065350 0.443533 0.113 Uiso 0.585(13) 1 calc R U P D 1
H5S2 H 0.897487 1.087018 0.417125 0.113 Uiso 0.585(13) 1 calc R U P D 1
O2S O 0.9463(5) 1.1773(9) 0.3933(5) 0.080(3) Uani 0.585(13) 1 d D U P D 1
C7S C 0.9205(4) 1.1757(9) 0.3225(5) 0.065(3) Uani 0.585(13) 1 d D U P D 1
H7S1 H 0.931315 1.231055 0.300178 0.078 Uiso 0.585(13) 1 calc R U P D 1
H7S2 H 0.880312 1.179235 0.320119 0.078 Uiso 0.585(13) 1 calc R U P D 1
C8S C 0.9304(5) 1.1007(8) 0.2798(6) 0.070(3) Uani 0.585(13) 1 d D U P D 1
H8S1 H 0.909619 1.108820 0.231274 0.104 Uiso 0.585(13) 1 calc R U P D 1
H8S2 H 0.969875 1.097031 0.279429 0.104 Uiso 0.585(13) 1 calc R U P D 1
H8S3 H 0.918612 1.044947 0.299472 0.104 Uiso 0.585(13) 1 calc R U P D 1
C6T C 0.9391(8) 1.1279(19) 0.4927(10) 0.072(5) Uani 0.415(13) 1 d D U P D 2
H6T1 H 0.929286 1.076536 0.519569 0.108 Uiso 0.415(13) 1 calc R U P D 2
H6T2 H 0.979108 1.136761 0.504199 0.108 Uiso 0.415(13) 1 calc R U P D 2
H6T3 H 0.920696 1.182169 0.505102 0.108 Uiso 0.415(13) 1 calc R U P D 2
C5T C 0.9218(12) 1.1104(18) 0.4180(10) 0.093(5) Uani 0.415(13) 1 d D U P D 2
H5T1 H 0.939863 1.054664 0.406089 0.111 Uiso 0.415(13) 1 calc R U P D 2
H5T2 H 0.881487 1.100045 0.406991 0.111 Uiso 0.415(13) 1 calc R U P D 2
O2T O 0.9340(8) 1.1791(15) 0.3765(9) 0.100(4) Uani 0.415(13) 1 d D U P D 2
C7T C 0.9374(7) 1.1581(19) 0.3079(10) 0.095(5) Uani 0.415(13) 1 d D U P D 2
H7T1 H 0.962380 1.105892 0.308976 0.114 Uiso 0.415(13) 1 calc R U P D 2
H7T2 H 0.954274 1.209584 0.287645 0.114 Uiso 0.415(13) 1 calc R U P D 2
C8T C 0.8856(6) 1.1369(11) 0.2612(8) 0.072(4) Uani 0.415(13) 1 d D U P D 2
H8T1 H 0.892154 1.122929 0.213877 0.109 Uiso 0.415(13) 1 calc R U P D 2
H8T2 H 0.868870 1.084683 0.279639 0.109 Uiso 0.415(13) 1 calc R U P D 2
H8T3 H 0.860744 1.188631 0.258255 0.109 Uiso 0.415(13) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 P3 103.48(18) . . ?
N4 Cu1 P2 112.56(16) . . ?
P3 Cu1 P2 112.29(5) . . ?
N4 Cu1 P1 95.40(16) . . ?
P3 Cu1 P1 117.31(5) . . ?
P2 Cu1 P1 113.98(6) . . ?
N4 Cu1 Cu2 168.44(15) . . ?
P3 Cu1 Cu2 75.46(4) . . ?
P2 Cu1 Cu2 78.01(4) . . ?
P1 Cu1 Cu2 75.37(4) . . ?
N3 Cu2 N1 123.48(18) . . ?
N3 Cu2 N2 116.45(17) . . ?
N1 Cu2 N2 114.77(18) . . ?
N3 Cu2 Cu1 98.49(13) . . ?
N1 Cu2 Cu1 99.48(13) . . ?
N2 Cu2 Cu1 94.81(12) . . ?
C91 N4 Cu1 155.4(6) . . ?
N4 C91 C92 169.6(11) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C11 P1 C1 103.7(2) . . ?
C11 P1 C21 103.2(3) . . ?
C1 P1 C21 102.0(2) . . ?
C11 P1 Cu1 112.64(16) . . ?
C1 P1 Cu1 116.12(17) . . ?
C21 P1 Cu1 117.40(19) . . ?
N1 C1 C2 122.0(5) . . ?
N1 C1 P1 114.0(4) . . ?
C2 C1 P1 123.9(4) . . ?
C1 C2 C3 120.3(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C8 C3 C4 118.9(5) . . ?
C8 C3 C2 117.7(5) . . ?
C4 C3 C2 123.4(5) . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 121.5(6) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 117.8(6) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C3 C8 C7 120.8(5) . . ?
C3 C8 C9 118.6(5) . . ?
C7 C8 C9 120.6(5) . . ?
N1 C9 C8 122.8(5) . . ?
N1 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 N1 C1 118.5(5) . . ?
C9 N1 Cu2 121.4(4) . . ?
C1 N1 Cu2 120.1(3) . . ?
C12 C11 C16 119.1(5) . . ?
C12 C11 P1 116.8(4) . . ?
C16 C11 P1 123.9(4) . . ?
C13 C12 C11 120.7(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 120.3(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.5(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.6(5) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C26 C21 C22 117.9(6) . . ?
C26 C21 P1 118.6(5) . . ?
C22 C21 P1 123.3(5) . . ?
C21 C22 C23 120.0(7) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 121.1(7) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.2(7) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 119.3(8) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 121.3(7) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C51 P2 C31 102.9(2) . . ?
C51 P2 C41 102.6(2) . . ?
C31 P2 C41 103.2(2) . . ?
C51 P2 Cu1 120.05(18) . . ?
C31 P2 Cu1 111.40(16) . . ?
C41 P2 Cu1 114.79(18) . . ?
C32 C31 N2 122.4(5) . . ?
C32 C31 P2 125.0(4) . . ?
N2 C31 P2 112.5(4) . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C38 119.6(5) . . ?
C34 C33 C32 123.5(5) . . ?
C38 C33 C32 117.0(5) . . ?
C35 C34 C33 120.2(6) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.4(6) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 121.1(6) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 119.7(6) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C33 118.8(5) . . ?
C39 C38 C37 122.0(5) . . ?
C33 C38 C37 119.1(5) . . ?
N2 C39 C38 123.8(5) . . ?
N2 C39 H39 118.1 . . ?
C38 C39 H39 118.1 . . ?
C39 N2 C31 117.6(5) . . ?
C39 N2 Cu2 118.3(3) . . ?
C31 N2 Cu2 123.3(4) . . ?
C46 C41 C42 118.5(5) . . ?
C46 C41 P2 117.0(4) . . ?
C42 C41 P2 124.4(4) . . ?
C43 C42 C41 120.4(6) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.0(5) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.1(6) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.8(6) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C52 C51 C56 119.1(5) . . ?
C52 C51 P2 122.5(4) . . ?
C56 C51 P2 118.4(4) . . ?
C51 C52 C53 120.7(5) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C54 119.7(5) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 119.5(6) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 121.1(6) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C51 120.0(5) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C81 P3 C71 103.7(3) . . ?
C81 P3 C61 103.4(2) . . ?
C71 P3 C61 104.7(2) . . ?
C81 P3 Cu1 116.22(19) . . ?
C71 P3 Cu1 112.35(17) . . ?
C61 P3 Cu1 115.04(18) . . ?
C62 C61 N3 121.3(5) . . ?
C62 C61 P3 125.7(5) . . ?
N3 C61 P3 113.0(4) . . ?
C61 C62 C63 120.8(6) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C68 C63 C64 120.0(6) . . ?
C68 C63 C62 117.2(5) . . ?
C64 C63 C62 122.8(6) . . ?
C65 C64 C63 118.1(7) . . ?
C65 C64 H64 121.0 . . ?
C63 C64 H64 121.0 . . ?
C64 C65 C66 122.3(6) . . ?
C64 C65 H65 118.8 . . ?
C66 C65 H65 118.8 . . ?
C67 C66 C65 119.9(6) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.4(7) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C69 C68 C63 117.9(5) . . ?
C69 C68 C67 122.7(6) . . ?
C63 C68 C67 119.3(5) . . ?
N3 C69 C68 124.9(6) . . ?
N3 C69 H69 117.6 . . ?
C68 C69 H69 117.6 . . ?
C69 N3 C61 117.9(5) . . ?
C69 N3 Cu2 120.8(4) . . ?
C61 N3 Cu2 120.6(3) . . ?
C72 C71 C76 119.5(5) . . ?
C72 C71 P3 122.7(4) . . ?
C76 C71 P3 117.5(4) . . ?
C73 C72 C71 120.2(6) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C72 C73 C74 120.7(6) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C75 C74 C73 118.6(6) . . ?
C75 C74 H74 120.7 . . ?
C73 C74 H74 120.7 . . ?
C74 C75 C76 121.3(6) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
C75 C76 C71 119.6(6) . . ?
C75 C76 H76 120.2 . . ?
C71 C76 H76 120.2 . . ?
C86 C81 C82 118.7(6) . . ?
C86 C81 P3 122.6(5) . . ?
C82 C81 P3 118.6(4) . . ?
C81 C82 C83 121.5(6) . . ?
C81 C82 H82 119.2 . . ?
C83 C82 H82 119.2 . . ?
C84 C83 C82 119.2(6) . . ?
C84 C83 H83 120.4 . . ?
C82 C83 H83 120.4 . . ?
C83 C84 C85 120.6(6) . . ?
C83 C84 H84 119.7 . . ?
C85 C84 H84 119.7 . . ?
C86 C85 C84 119.6(6) . . ?
C86 C85 H85 120.2 . . ?
C84 C85 H85 120.2 . . ?
C81 C86 C85 120.2(6) . . ?
C81 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
F5 P4 F4 90.8(5) . . ?
F5 P4 F2 91.5(5) . . ?
F4 P4 F2 91.1(4) . . ?
F5 P4 F6 91.9(4) . . ?
F4 P4 F6 177.2(6) . . ?
F2 P4 F6 89.6(4) . . ?
F5 P4 F3 179.2(6) . . ?
F4 P4 F3 89.5(5) . . ?
F2 P4 F3 89.2(4) . . ?
F6 P4 F3 87.8(5) . . ?
F5 P4 F1 89.6(4) . . ?
F4 P4 F1 89.5(5) . . ?
F2 P4 F1 178.8(6) . . ?
F6 P4 F1 89.7(4) . . ?
F3 P4 F1 89.7(4) . . ?
F6A P4A F5A 94.3(10) . . ?
F6A P4A F1A 92.4(11) . . ?
F5A P4A F1A 92.3(9) . . ?
F6A P4A F2A 90.3(9) . . ?
F5A P4A F2A 90.9(9) . . ?
F1A P4A F2A 175.7(13) . . ?
F6A P4A F4A 175.2(12) . . ?
F5A P4A F4A 89.9(9) . . ?
F1A P4A F4A 89.7(9) . . ?
F2A P4A F4A 87.4(10) . . ?
F6A P4A F3A 90.2(9) . . ?
F5A P4A F3A 174.8(13) . . ?
F1A P4A F3A 90.0(9) . . ?
F2A P4A F3A 86.6(8) . . ?
F4A P4A F3A 85.5(9) . . ?
F7 P5 F10 90.2(4) . . ?
F7 P5 F9 91.4(4) . . ?
F10 P5 F9 87.4(3) . . ?
F7 P5 F8 178.2(4) . . ?
F10 P5 F8 89.8(3) . . ?
F9 P5 F8 90.4(4) . . ?
F7 P5 F11 89.9(3) . . ?
F10 P5 F11 92.8(3) . . ?
F9 P5 F11 178.7(4) . . ?
F8 P5 F11 88.2(3) . . ?
F7 P5 F12 89.9(4) . . ?
F10 P5 F12 177.2(4) . . ?
F9 P5 F12 89.8(4) . . ?
F8 P5 F12 90.1(4) . . ?
F11 P5 F12 90.0(3) . . ?
F11A P5A F7A 158(4) . . ?
F11A P5A F10A 110(3) . . ?
F7A P5A F10A 92.2(19) . . ?
F11A P5A F12A 92(3) . . ?
F7A P5A F12A 81(2) . . ?
F10A P5A F12A 115(2) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O1S C1S C2S 110.3(7) . . ?
O1S C1S H1S1 109.6 . . ?
C2S C1S H1S1 109.6 . . ?
O1S C1S H1S2 109.6 . . ?
C2S C1S H1S2 109.6 . . ?
H1S1 C1S H1S2 108.1 . . ?
C3S O1S C1S 114.5(6) . . ?
O1S C3S C4S 113.5(8) . . ?
O1S C3S H3S1 108.9 . . ?
C4S C3S H3S1 108.9 . . ?
O1S C3S H3S2 108.9 . . ?
C4S C3S H3S2 108.9 . . ?
H3S1 C3S H3S2 107.7 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C1T C2T H2T1 109.5 . . ?
C1T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C1T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
O1T C1T C2T 113.9(15) . . ?
O1T C1T H1T1 108.8 . . ?
C2T C1T H1T1 108.8 . . ?
O1T C1T H1T2 108.8 . . ?
C2T C1T H1T2 108.8 . . ?
H1T1 C1T H1T2 107.7 . . ?
C3T O1T C1T 118.3(17) . . ?
O1T C3T C4T 114.1(14) . . ?
O1T C3T H3T1 108.7 . . ?
C4T C3T H3T1 108.7 . . ?
O1T C3T H3T2 108.7 . . ?
C4T C3T H3T2 108.7 . . ?
H3T1 C3T H3T2 107.6 . . ?
C3T C4T H4T1 109.5 . . ?
C3T C4T H4T2 109.5 . . ?
H4T1 C4T H4T2 109.5 . . ?
C3T C4T H4T3 109.5 . . ?
H4T1 C4T H4T3 109.5 . . ?
H4T2 C4T H4T3 109.5 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
O2S C5S C6S 113.4(11) . . ?
O2S C5S H5S1 108.9 . . ?
C6S C5S H5S1 108.9 . . ?
O2S C5S H5S2 108.9 . . ?
C6S C5S H5S2 108.9 . . ?
H5S1 C5S H5S2 107.7 . . ?
C5S O2S C7S 119.8(10) . . ?
O2S C7S C8S 118.7(10) . . ?
O2S C7S H7S1 107.6 . . ?
C8S C7S H7S1 107.6 . . ?
O2S C7S H7S2 107.6 . . ?
C8S C7S H7S2 107.6 . . ?
H7S1 C7S H7S2 107.1 . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
C5T C6T H6T1 109.5 . . ?
C5T C6T H6T2 109.5 . . ?
H6T1 C6T H6T2 109.5 . . ?
C5T C6T H6T3 109.5 . . ?
H6T1 C6T H6T3 109.5 . . ?
H6T2 C6T H6T3 109.5 . . ?
O2T C5T C6T 113.2(12) . . ?
O2T C5T H5T1 108.9 . . ?
C6T C5T H5T1 108.9 . . ?
O2T C5T H5T2 108.9 . . ?
C6T C5T H5T2 108.9 . . ?
H5T1 C5T H5T2 107.8 . . ?
C5T O2T C7T 117.1(14) . . ?
O2T C7T C8T 115.5(12) . . ?
O2T C7T H7T1 108.4 . . ?
C8T C7T H7T1 108.4 . . ?
O2T C7T H7T2 108.4 . . ?
C8T C7T H7T2 108.4 . . ?
H7T1 C7T H7T2 107.5 . . ?
C7T C8T H8T1 109.5 . . ?
C7T C8T H8T2 109.5 . . ?
H8T1 C8T H8T2 109.5 . . ?
C7T C8T H8T3 109.5 . . ?
H8T1 C8T H8T3 109.5 . . ?
H8T2 C8T H8T3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 2.051(5) . ?
Cu1 P3 2.3045(15) . ?
Cu1 P2 2.3091(15) . ?
Cu1 P1 2.3259(14) . ?
Cu1 Cu2 2.7523(10) . ?
Cu2 N3 1.978(4) . ?
Cu2 N1 1.989(4) . ?
Cu2 N2 2.001(4) . ?
N4 C91 1.131(10) . ?
C91 C92 1.472(13) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
P1 C11 1.820(6) . ?
P1 C1 1.823(5) . ?
P1 C21 1.831(5) . ?
C1 N1 1.377(7) . ?
C1 C2 1.381(7) . ?
C2 C3 1.415(7) . ?
C2 H2 0.9500 . ?
C3 C8 1.397(8) . ?
C3 C4 1.410(8) . ?
C4 C5 1.355(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.416(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.437(8) . ?
C9 N1 1.325(7) . ?
C9 H9 0.9500 . ?
C11 C12 1.392(7) . ?
C11 C16 1.395(8) . ?
C12 C13 1.388(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.368(9) . ?
C21 C22 1.376(8) . ?
C22 C23 1.395(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.344(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.346(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
P2 C51 1.827(5) . ?
P2 C31 1.832(5) . ?
P2 C41 1.834(5) . ?
C31 C32 1.356(8) . ?
C31 N2 1.389(6) . ?
C32 C33 1.423(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.409(8) . ?
C33 C38 1.415(8) . ?
C34 C35 1.372(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.407(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.362(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.428(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.395(8) . ?
C39 N2 1.331(7) . ?
C39 H39 0.9500 . ?
C41 C46 1.386(8) . ?
C41 C42 1.392(8) . ?
C42 C43 1.390(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.374(7) . ?
C51 C56 1.394(8) . ?
C52 C53 1.390(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.400(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.356(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
P3 C81 1.823(6) . ?
P3 C71 1.835(5) . ?
P3 C61 1.838(5) . ?
C61 C62 1.371(7) . ?
C61 N3 1.385(7) . ?
C62 C63 1.420(8) . ?
C62 H62 0.9500 . ?
C63 C68 1.414(9) . ?
C63 C64 1.416(7) . ?
C64 C65 1.388(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.366(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.417(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.393(7) . ?
C69 N3 1.323(7) . ?
C69 H69 0.9500 . ?
C71 C72 1.389(8) . ?
C71 C76 1.396(8) . ?
C72 C73 1.380(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.395(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.383(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.383(8) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.385(8) . ?
C81 C82 1.386(8) . ?
C82 C83 1.391(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.360(10) . ?
C83 H83 0.9500 . ?
C84 C85 1.398(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.391(9) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
P4 F5 1.574(6) . ?
P4 F4 1.578(6) . ?
P4 F2 1.587(6) . ?
P4 F6 1.588(6) . ?
P4 F3 1.589(6) . ?
P4 F1 1.593(6) . ?
P4A F6A 1.531(17) . ?
P4A F5A 1.532(16) . ?
P4A F1A 1.557(16) . ?
P4A F2A 1.607(16) . ?
P4A F4A 1.628(17) . ?
P4A F3A 1.640(16) . ?
P5 F7 1.572(5) . ?
P5 F10 1.572(5) . ?
P5 F9 1.586(5) . ?
P5 F8 1.588(5) . ?
P5 F11 1.588(5) . ?
P5 F12 1.589(5) . ?
P5A F11A 0.94(3) . ?
P5A F7A 1.34(4) . ?
P5A F10A 1.74(4) . ?
P5A F12A 2.01(5) . ?
C2S C1S 1.446(8) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C1S O1S 1.400(7) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
O1S C3S 1.386(7) . ?
C3S C4S 1.453(9) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C2T C1T 1.445(10) . ?
C2T H2T1 0.9800 . ?
C2T H2T2 0.9800 . ?
C2T H2T3 0.9800 . ?
C1T O1T 1.379(10) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
O1T C3T 1.379(10) . ?
C3T C4T 1.446(10) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9800 . ?
C4T H4T2 0.9800 . ?
C4T H4T3 0.9800 . ?
C6S C5S 1.440(10) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C5S O2S 1.359(8) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
O2S C7S 1.386(8) . ?
C7S C8S 1.436(9) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
C6T C5T 1.442(10) . ?
C6T H6T1 0.9800 . ?
C6T H6T2 0.9800 . ?
C6T H6T3 0.9800 . ?
C5T O2T 1.367(9) . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?
O2T C7T 1.379(9) . ?
C7T C8T 1.444(10) . ?
C7T H7T1 0.9900 . ?
C7T H7T2 0.9900 . ?
C8T H8T1 0.9800 . ?
C8T H8T2 0.9800 . ?
C8T H8T3 0.9800 . ?
